Molecule SMILES: CC1(CC1)C1CN1C=O
Rotational constants A, B, C (GHz): 3.06375, 1.10872, 1.03542
Dipole moment mu (Debye): 3.7358
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1252.8054
Zero-point vibrational energy (Hartree): 0.169881
Internal energy at 0 K (Hartree): -403.129962
Internal energy at 298.15 K (Hartree): -403.120819
Enthalpy at 298.15 K (Hartree): -403.119875
Free energy at 298.15 K (Hartree): -403.164108
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1914.602122535
Atomization energy at 298.15 K (kcal/mol): -1926.6402551911
Atomization enthalpy at 298.15 K (kcal/mol): -1937.902159214
Atomization free energy at 298.15 K (kcal/mol): -1779.7805588671