Molecule SMILES: CCC1(O)CC1NC=O
Rotational constants A, B, C (GHz): 2.34763, 1.15312, 1.01668
Dipole moment mu (Debye): 4.2766
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1297.3275
Zero-point vibrational energy (Hartree): 0.168872
Internal energy at 0 K (Hartree): -440.294738
Internal energy at 298.15 K (Hartree): -440.284657
Enthalpy at 298.15 K (Hartree): -440.283713
Free energy at 298.15 K (Hartree): -440.330049
Heat capacity at 298.15 K (cal/mol K): 36.722
Atomization energy at 0 K (kcal/mol): -1881.3246927561
Atomization energy at 298.15 K (kcal/mol): -1892.773594461
Atomization enthalpy at 298.15 K (kcal/mol): -1904.035498484
Atomization free energy at 298.15 K (kcal/mol): -1746.978153401