Molecule SMILES: CC1OC(=N)C1C1CN1
Rotational constants A, B, C (GHz): 2.28771, 1.61776, 1.12798
Dipole moment mu (Debye): 2.3541
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1126.0199
Zero-point vibrational energy (Hartree): 0.160069
Internal energy at 0 K (Hartree): -419.182326
Internal energy at 298.15 K (Hartree): -419.173712
Enthalpy at 298.15 K (Hartree): -419.172768
Free energy at 298.15 K (Hartree): -419.215906
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1798.856832467
Atomization energy at 298.15 K (kcal/mol): -1810.337737131
Atomization enthalpy at 298.15 K (kcal/mol): -1821.006645149
Atomization free energy at 298.15 K (kcal/mol): -1670.0574726721