Molecule SMILES: N#CC12CC1C1CN1C2
Rotational constants A, B, C (GHz): 4.01638, 1.29709, 1.15956
Dipole moment mu (Debye): 4.233
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1063.2293
Zero-point vibrational energy (Hartree): 0.138375
Internal energy at 0 K (Hartree): -380.84691
Internal energy at 298.15 K (Hartree): -380.839758
Enthalpy at 298.15 K (Hartree): -380.838814
Free energy at 298.15 K (Hartree): -380.878371
Heat capacity at 298.15 K (cal/mol K): 28.479
Atomization energy at 0 K (kcal/mol): -1725.3987464
Atomization energy at 298.15 K (kcal/mol): -1736.0205912431
Atomization enthalpy at 298.15 K (kcal/mol): -1745.503507251
Atomization free energy at 298.15 K (kcal/mol): -1608.8966804781