Molecule SMILES: CCC1NC1(C)C(N)=O
Rotational constants A, B, C (GHz): 3.04214, 0.99586, 0.86618
Dipole moment mu (Debye): 3.5541
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1433.2928
Zero-point vibrational energy (Hartree): 0.181483
Internal energy at 0 K (Hartree): -420.433158
Internal energy at 298.15 K (Hartree): -420.422665
Enthalpy at 298.15 K (Hartree): -420.421721
Free energy at 298.15 K (Hartree): -420.468798
Heat capacity at 298.15 K (cal/mol K): 38.123
Atomization energy at 0 K (kcal/mol): -1955.913550041
Atomization energy at 298.15 K (kcal/mol): -1967.9924707821
Atomization enthalpy at 298.15 K (kcal/mol): -1979.84737081
Atomization free energy at 298.15 K (kcal/mol): -1815.035897014