Molecule SMILES: CC1NC1C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.71398, 0.9474, 0.89574
Dipole moment mu (Debye): 3.7087
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1402.6742
Zero-point vibrational energy (Hartree): 0.17043
Internal energy at 0 K (Hartree): -403.13107
Internal energy at 298.15 K (Hartree): -403.121856
Enthalpy at 298.15 K (Hartree): -403.120912
Free energy at 298.15 K (Hartree): -403.165969
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1915.297402507
Atomization energy at 298.15 K (kcal/mol): -1927.290982024
Atomization enthalpy at 298.15 K (kcal/mol): -1938.552886047
Atomization free energy at 298.15 K (kcal/mol): -1780.948353116