Molecule SMILES: CC1NC1CC=O
Rotational constants A, B, C (GHz): 7.05835, 1.31104, 1.20923
Dipole moment mu (Debye): 3.2446
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 980.7986
Zero-point vibrational energy (Hartree): 0.135416
Internal energy at 0 K (Hartree): -325.761605
Internal energy at 298.15 K (Hartree): -325.75375
Enthalpy at 298.15 K (Hartree): -325.752806
Free energy at 298.15 K (Hartree): -325.794518
Heat capacity at 298.15 K (cal/mol K): 27.143
Atomization energy at 0 K (kcal/mol): -1491.493511632
Atomization energy at 298.15 K (kcal/mol): -1500.7844098861
Atomization enthalpy at 298.15 K (kcal/mol): -1509.675584907
Atomization free energy at 298.15 K (kcal/mol): -1387.523427949