Molecule SMILES: CC(C)C1CN1C(N)=O
Rotational constants A, B, C (GHz): 2.40169, 1.305, 1.11213
Dipole moment mu (Debye): 3.2492
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1223.239
Zero-point vibrational energy (Hartree): 0.18214
Internal energy at 0 K (Hartree): -420.426615
Internal energy at 298.15 K (Hartree): -420.416763
Enthalpy at 298.15 K (Hartree): -420.415819
Free energy at 298.15 K (Hartree): -420.461027
Heat capacity at 298.15 K (cal/mol K): 37.076
Atomization energy at 0 K (kcal/mol): -1951.8077586541
Atomization energy at 298.15 K (kcal/mol): -1964.2889126641
Atomization enthalpy at 298.15 K (kcal/mol): -1976.143812692
Atomization free energy at 298.15 K (kcal/mol): -1810.1595245751