Molecule SMILES: CCC1CN1C=O
Rotational constants A, B, C (GHz): 4.36248, 1.87604, 1.49737
Dipole moment mu (Debye): 3.6373
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 845.9068
Zero-point vibrational energy (Hartree): 0.136034
Internal energy at 0 K (Hartree): -325.774769
Internal energy at 298.15 K (Hartree): -325.767214
Enthalpy at 298.15 K (Hartree): -325.766269
Free energy at 298.15 K (Hartree): -325.80665
Heat capacity at 298.15 K (cal/mol K): 26.609
Atomization energy at 0 K (kcal/mol): -1499.754040108
Atomization energy at 298.15 K (kcal/mol): -1509.2331910621
Atomization enthalpy at 298.15 K (kcal/mol): -1518.123738574
Atomization free energy at 298.15 K (kcal/mol): -1395.136367137