Molecule SMILES: CN1CC=CCOC1=O
Rotational constants A, B, C (GHz): 2.43214, 1.76078, 1.15052
Dipole moment mu (Debye): 3.9685
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1077.4178
Zero-point vibrational energy (Hartree): 0.148543
Internal energy at 0 K (Hartree): -439.117564
Internal energy at 298.15 K (Hartree): -439.109027
Enthalpy at 298.15 K (Hartree): -439.108083
Free energy at 298.15 K (Hartree): -439.151202
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1770.4890331041
Atomization energy at 298.15 K (kcal/mol): -1781.1297032171
Atomization enthalpy at 298.15 K (kcal/mol): -1791.20561523
Atomization free energy at 298.15 K (kcal/mol): -1648.463632964