Molecule SMILES: CN1C(=O)C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.44208, 1.83001, 1.27004
Dipole moment mu (Debye): 3.8991
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1051.2057
Zero-point vibrational energy (Hartree): 0.17167
Internal energy at 0 K (Hartree): -403.168165
Internal energy at 298.15 K (Hartree): -403.159682
Enthalpy at 298.15 K (Hartree): -403.158738
Free energy at 298.15 K (Hartree): -403.200979
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1938.574848862
Atomization energy at 298.15 K (kcal/mol): -1951.027137458
Atomization enthalpy at 298.15 K (kcal/mol): -1962.289041481
Atomization free energy at 298.15 K (kcal/mol): -1802.917443206