Molecule SMILES: C1C2CC3N=COC1C23
Rotational constants A, B, C (GHz): 2.73976, 2.14329, 1.51307
Dipole moment mu (Debye): 2.1464
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 896.2979
Zero-point vibrational energy (Hartree): 0.151505
Internal energy at 0 K (Hartree): -401.936244
Internal energy at 298.15 K (Hartree): -401.929814
Enthalpy at 298.15 K (Hartree): -401.92887
Free energy at 298.15 K (Hartree): -401.967037
Heat capacity at 298.15 K (cal/mol K): 26.613
Atomization energy at 0 K (kcal/mol): -1793.384953987
Atomization energy at 298.15 K (kcal/mol): -1805.3484130721
Atomization enthalpy at 298.15 K (kcal/mol): -1815.424325085
Atomization free energy at 298.15 K (kcal/mol): -1669.830314414