Molecule SMILES: CC1(CN1)C1COC1=O
Rotational constants A, B, C (GHz): 2.90533, 1.23127, 1.11027
Dipole moment mu (Debye): 3.4386
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1157.7757
Zero-point vibrational energy (Hartree): 0.147777
Internal energy at 0 K (Hartree): -439.08365
Internal energy at 298.15 K (Hartree): -439.075152
Enthalpy at 298.15 K (Hartree): -439.074207
Free energy at 298.15 K (Hartree): -439.117474
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1749.207692878
Atomization energy at 298.15 K (kcal/mol): -1759.8728358421
Atomization enthalpy at 298.15 K (kcal/mol): -1769.948120346
Atomization free energy at 298.15 K (kcal/mol): -1627.2990094121