Molecule SMILES: CC1OC(=N)C1(C)O
Rotational constants A, B, C (GHz): 2.59281, 2.06121, 1.56641
Dipole moment mu (Debye): 1.7395
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 898.1997
Zero-point vibrational energy (Hartree): 0.140112
Internal energy at 0 K (Hartree): -401.005625
Internal energy at 298.15 K (Hartree): -400.99695
Enthalpy at 298.15 K (Hartree): -400.996006
Free energy at 298.15 K (Hartree): -401.038399
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1604.094354101
Atomization energy at 298.15 K (kcal/mol): -1613.759247719
Atomization enthalpy at 298.15 K (kcal/mol): -1623.242791236
Atomization free energy at 298.15 K (kcal/mol): -1490.65390459