Molecule SMILES: CC1(C)C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.24111, 1.76335, 1.38884
Dipole moment mu (Debye): 3.443
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1041.3614
Zero-point vibrational energy (Hartree): 0.171514
Internal energy at 0 K (Hartree): -403.190159
Internal energy at 298.15 K (Hartree): -403.181572
Enthalpy at 298.15 K (Hartree): -403.180628
Free energy at 298.15 K (Hartree): -403.222772
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1952.3762818081
Atomization energy at 298.15 K (kcal/mol): -1964.7633094681
Atomization enthalpy at 298.15 K (kcal/mol): -1976.025213491
Atomization free energy at 298.15 K (kcal/mol): -1816.5927468431