Molecule SMILES: CC1(C)NC1CC(N)=O
Rotational constants A, B, C (GHz): 3.63283, 0.83327, 0.82321
Dipole moment mu (Debye): 4.2417
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1512.5464
Zero-point vibrational energy (Hartree): 0.181717
Internal energy at 0 K (Hartree): -420.431873
Internal energy at 298.15 K (Hartree): -420.421765
Enthalpy at 298.15 K (Hartree): -420.42082
Free energy at 298.15 K (Hartree): -420.467236
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -1955.1072009761
Atomization energy at 298.15 K (kcal/mol): -1967.4277126821
Atomization enthalpy at 298.15 K (kcal/mol): -1979.281985201
Atomization free energy at 298.15 K (kcal/mol): -1814.0557279561