Molecule SMILES: CC1(CCC1=O)OC=N
Rotational constants A, B, C (GHz): 2.65497, 1.22964, 1.0751
Dipole moment mu (Debye): 3.5344
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1202.0087
Zero-point vibrational energy (Hartree): 0.145128
Internal energy at 0 K (Hartree): -439.090323
Internal energy at 298.15 K (Hartree): -439.081001
Enthalpy at 298.15 K (Hartree): -439.080057
Free energy at 298.15 K (Hartree): -439.124866
Heat capacity at 298.15 K (cal/mol K): 33.633
Atomization energy at 0 K (kcal/mol): -1753.3950604351
Atomization energy at 298.15 K (kcal/mol): -1763.5431359831
Atomization enthalpy at 298.15 K (kcal/mol): -1773.6190479961
Atomization free energy at 298.15 K (kcal/mol): -1631.9375559401