Molecule SMILES: CC1C2CCC2N1C=O
Rotational constants A, B, C (GHz): 2.80419, 1.39097, 1.08783
Dipole moment mu (Debye): 4.0679
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1164.4018
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -403.150206
Internal energy at 298.15 K (Hartree): -403.141597
Enthalpy at 298.15 K (Hartree): -403.140652
Free energy at 298.15 K (Hartree): -403.184069
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1927.3054147311
Atomization energy at 298.15 K (kcal/mol): -1939.6786371931
Atomization enthalpy at 298.15 K (kcal/mol): -1950.939913707
Atomization free energy at 298.15 K (kcal/mol): -1792.3062660161