Molecule SMILES: N#CC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.25533, 1.76123, 1.21559
Dipole moment mu (Debye): 5.4192
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1047.8679
Zero-point vibrational energy (Hartree): 0.136814
Internal energy at 0 K (Hartree): -380.817672
Internal energy at 298.15 K (Hartree): -380.809972
Enthalpy at 298.15 K (Hartree): -380.809028
Free energy at 298.15 K (Hartree): -380.849944
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1707.051638258
Atomization energy at 298.15 K (kcal/mol): -1717.329608169
Atomization enthalpy at 298.15 K (kcal/mol): -1726.812524177
Atomization free energy at 298.15 K (kcal/mol): -1591.058482135