Molecule SMILES: CC1NC11C2OC1C=C2
Rotational constants A, B, C (GHz): 3.5732, 1.37467, 1.27855
Dipole moment mu (Debye): 1.4918
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1053.7205
Zero-point vibrational energy (Hartree): 0.147822
Internal energy at 0 K (Hartree): -401.865976
Internal energy at 298.15 K (Hartree): -401.858454
Enthalpy at 298.15 K (Hartree): -401.85751
Free energy at 298.15 K (Hartree): -401.897728
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1749.291151575
Atomization energy at 298.15 K (kcal/mol): -1760.569370832
Atomization enthalpy at 298.15 K (kcal/mol): -1770.645282845
Atomization free energy at 298.15 K (kcal/mol): -1626.338293133