Molecule SMILES: CC1OC1CCC(N)=O
Rotational constants A, B, C (GHz): 3.99443, 0.67647, 0.63412
Dipole moment mu (Debye): 1.7588
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1790.4319
Zero-point vibrational energy (Hartree): 0.168513
Internal energy at 0 K (Hartree): -440.308165
Internal energy at 298.15 K (Hartree): -440.297492
Enthalpy at 298.15 K (Hartree): -440.296548
Free energy at 298.15 K (Hartree): -440.346205
Heat capacity at 298.15 K (cal/mol K): 36.714
Atomization energy at 0 K (kcal/mol): -1889.7502560991
Atomization energy at 298.15 K (kcal/mol): -1900.8276724761
Atomization enthalpy at 298.15 K (kcal/mol): -1912.089576499
Atomization free energy at 298.15 K (kcal/mol): -1757.116188805