Molecule SMILES: C1C2CC1C1N=COC21
Rotational constants A, B, C (GHz): 3.51036, 1.78018, 1.56778
Dipole moment mu (Debye): 1.7648
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 890.1706
Zero-point vibrational energy (Hartree): 0.152514
Internal energy at 0 K (Hartree): -401.955561
Internal energy at 298.15 K (Hartree): -401.949545
Enthalpy at 298.15 K (Hartree): -401.948601
Free energy at 298.15 K (Hartree): -401.985705
Heat capacity at 298.15 K (cal/mol K): 25.642
Atomization energy at 0 K (kcal/mol): -1805.50654534
Atomization energy at 298.15 K (kcal/mol): -1817.7297931511
Atomization enthalpy at 298.15 K (kcal/mol): -1827.805705164
Atomization free energy at 298.15 K (kcal/mol): -1681.5446524261