Molecule SMILES: O=CNC1CC2CC12
Rotational constants A, B, C (GHz): 5.5973, 1.22289, 1.14188
Dipole moment mu (Debye): 3.7254
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1060.2376
Zero-point vibrational energy (Hartree): 0.143364
Internal energy at 0 K (Hartree): -363.858106
Internal energy at 298.15 K (Hartree): -363.850666
Enthalpy at 298.15 K (Hartree): -363.849722
Free energy at 298.15 K (Hartree): -363.890736
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1648.200706693
Atomization energy at 298.15 K (kcal/mol): -1658.641201435
Atomization enthalpy at 298.15 K (kcal/mol): -1668.124744952
Atomization free energy at 298.15 K (kcal/mol): -1534.925919558