Molecule SMILES: CC1C=C(C)C2NC12
Rotational constants A, B, C (GHz): 3.49665, 1.83693, 1.39517
Dipole moment mu (Debye): 1.4833
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 959.5193
Zero-point vibrational energy (Hartree): 0.166407
Internal energy at 0 K (Hartree): -327.918411
Internal energy at 298.15 K (Hartree): -327.910683
Enthalpy at 298.15 K (Hartree): -327.909739
Free energy at 298.15 K (Hartree): -327.949991
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -1822.375869787
Atomization energy at 298.15 K (kcal/mol): -1834.4133749341
Atomization enthalpy at 298.15 K (kcal/mol): -1845.082910461
Atomization free energy at 298.15 K (kcal/mol): -1695.3272601021