Molecule SMILES: CN=C1NC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.41037, 1.26633, 1.02359
Dipole moment mu (Debye): 2.1623
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1294.4583
Zero-point vibrational energy (Hartree): 0.179758
Internal energy at 0 K (Hartree): -420.404715
Internal energy at 298.15 K (Hartree): -420.393949
Enthalpy at 298.15 K (Hartree): -420.393004
Free energy at 298.15 K (Hartree): -420.440869
Heat capacity at 298.15 K (cal/mol K): 38.634
Atomization energy at 0 K (kcal/mol): -1938.065311554
Atomization energy at 298.15 K (kcal/mol): -1949.9729223381
Atomization enthalpy at 298.15 K (kcal/mol): -1961.827194857
Atomization free energy at 298.15 K (kcal/mol): -1797.510198153