Molecule SMILES: CC1(CC1)C(=N)OC=O
Rotational constants A, B, C (GHz): 3.50634, 1.01311, 0.85495
Dipole moment mu (Debye): 2.1493
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1350.8662
Zero-point vibrational energy (Hartree): 0.145629
Internal energy at 0 K (Hartree): -439.102779
Internal energy at 298.15 K (Hartree): -439.093487
Enthalpy at 298.15 K (Hartree): -439.092543
Free energy at 298.15 K (Hartree): -439.138157
Heat capacity at 298.15 K (cal/mol K): 33.559
Atomization energy at 0 K (kcal/mol): -1761.211312539
Atomization energy at 298.15 K (kcal/mol): -1771.378213357
Atomization enthalpy at 298.15 K (kcal/mol): -1781.45412537
Atomization free energy at 298.15 K (kcal/mol): -1640.277778059