Molecule SMILES: CC1CC1(C)C(N)=O
Rotational constants A, B, C (GHz): 3.26728, 1.57983, 1.29703
Dipole moment mu (Debye): 3.4003
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1021.3239
Zero-point vibrational energy (Hartree): 0.164208
Internal energy at 0 K (Hartree): -365.09812
Internal energy at 298.15 K (Hartree): -365.088823
Enthalpy at 298.15 K (Hartree): -365.087878
Free energy at 298.15 K (Hartree): -365.131734
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1798.4690319051
Atomization energy at 298.15 K (kcal/mol): -1809.5213479221
Atomization enthalpy at 298.15 K (kcal/mol): -1820.19025594
Atomization free energy at 298.15 K (kcal/mol): -1672.4407518541