Molecule SMILES: N#CC1C2C3CN1CC23
Rotational constants A, B, C (GHz): 3.65812, 1.49131, 1.44564
Dipole moment mu (Debye): 4.5941
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 945.8304
Zero-point vibrational energy (Hartree): 0.140254
Internal energy at 0 K (Hartree): -380.871554
Internal energy at 298.15 K (Hartree): -380.865133
Enthalpy at 298.15 K (Hartree): -380.864189
Free energy at 298.15 K (Hartree): -380.902281
Heat capacity at 298.15 K (cal/mol K): 26.402
Atomization energy at 0 K (kcal/mol): -1740.863078196
Atomization energy at 298.15 K (kcal/mol): -1751.9436321181
Atomization enthalpy at 298.15 K (kcal/mol): -1761.426548126
Atomization free energy at 298.15 K (kcal/mol): -1623.9004206681