Molecule SMILES: CC1(C)NC1(C)C(N)=O
Rotational constants A, B, C (GHz): 2.34786, 1.34689, 1.19074
Dipole moment mu (Debye): 2.2598
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1188.7766
Zero-point vibrational energy (Hartree): 0.180417
Internal energy at 0 K (Hartree): -420.428426
Internal energy at 298.15 K (Hartree): -420.417881
Enthalpy at 298.15 K (Hartree): -420.416937
Free energy at 298.15 K (Hartree): -420.463554
Heat capacity at 298.15 K (cal/mol K): 39.111
Atomization energy at 0 K (kcal/mol): -1952.9441774531
Atomization energy at 298.15 K (kcal/mol): -1964.9904677261
Atomization enthalpy at 298.15 K (kcal/mol): -1976.845367754
Atomization free energy at 298.15 K (kcal/mol): -1811.745239818