Molecule SMILES: CN1CC2CC2OC1=O
Rotational constants A, B, C (GHz): 3.01178, 1.55793, 1.10347
Dipole moment mu (Debye): 4.7633
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1094.0338
Zero-point vibrational energy (Hartree): 0.148987
Internal energy at 0 K (Hartree): -439.112149
Internal energy at 298.15 K (Hartree): -439.104006
Enthalpy at 298.15 K (Hartree): -439.103062
Free energy at 298.15 K (Hartree): -439.145208
Heat capacity at 298.15 K (cal/mol K): 30.287
Atomization energy at 0 K (kcal/mol): -1767.091071869
Atomization energy at 298.15 K (kcal/mol): -1777.9789805281
Atomization enthalpy at 298.15 K (kcal/mol): -1788.054892541
Atomization free energy at 298.15 K (kcal/mol): -1644.7023440181