Molecule SMILES: CCC1C(=O)C2NC12C
Rotational constants A, B, C (GHz): 2.2954, 1.41275, 1.04925
Dipole moment mu (Debye): 3.8871
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1233.6907
Zero-point vibrational energy (Hartree): 0.169461
Internal energy at 0 K (Hartree): -403.13087
Internal energy at 298.15 K (Hartree): -403.121522
Enthalpy at 298.15 K (Hartree): -403.120578
Free energy at 298.15 K (Hartree): -403.165063
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -1915.1719007071
Atomization energy at 298.15 K (kcal/mol): -1927.0813940181
Atomization enthalpy at 298.15 K (kcal/mol): -1938.343298041
Atomization free energy at 298.15 K (kcal/mol): -1780.379829962