Molecule SMILES: CC12NC(C)(C=C1)C2O
Rotational constants A, B, C (GHz): 2.42543, 1.59914, 1.42745
Dipole moment mu (Debye): 0.447
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1053.825
Zero-point vibrational energy (Hartree): 0.170135
Internal energy at 0 K (Hartree): -403.110314
Internal energy at 298.15 K (Hartree): -403.101666
Enthalpy at 298.15 K (Hartree): -403.100721
Free energy at 298.15 K (Hartree): -403.142712
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1902.2728257031
Atomization energy at 298.15 K (kcal/mol): -1914.6215753141
Atomization enthalpy at 298.15 K (kcal/mol): -1925.882851828
Atomization free energy at 298.15 K (kcal/mol): -1766.3543763031