Molecule SMILES: CC1C2N=C(C)OC12C
Rotational constants A, B, C (GHz): 2.40441, 1.56234, 1.27027
Dipole moment mu (Debye): 1.4039
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1120.8948
Zero-point vibrational energy (Hartree): 0.169886
Internal energy at 0 K (Hartree): -403.170056
Internal energy at 298.15 K (Hartree): -403.160874
Enthalpy at 298.15 K (Hartree): -403.15993
Free energy at 298.15 K (Hartree): -403.203561
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -1939.761468381
Atomization energy at 298.15 K (kcal/mol): -1951.775128186
Atomization enthalpy at 298.15 K (kcal/mol): -1963.037032209
Atomization free energy at 298.15 K (kcal/mol): -1804.537671444