Molecule SMILES: O=CNC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.71344, 1.06734, 1.05735
Dipole moment mu (Debye): 3.8948
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1203.9132
Zero-point vibrational energy (Hartree): 0.149254
Internal energy at 0 K (Hartree): -401.968611
Internal energy at 298.15 K (Hartree): -401.960753
Enthalpy at 298.15 K (Hartree): -401.959809
Free energy at 298.15 K (Hartree): -402.001882
Heat capacity at 298.15 K (cal/mol K): 29.95
Atomization energy at 0 K (kcal/mol): -1813.69553779
Atomization energy at 298.15 K (kcal/mol): -1824.7629140231
Atomization enthalpy at 298.15 K (kcal/mol): -1834.838826036
Atomization free energy at 298.15 K (kcal/mol): -1691.6958655191