Molecule SMILES: CCC1C2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.59177, 1.57905, 1.21678
Dipole moment mu (Debye): 2.1013
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1092.1901
Zero-point vibrational energy (Hartree): 0.171929
Internal energy at 0 K (Hartree): -403.088092
Internal energy at 298.15 K (Hartree): -403.079875
Enthalpy at 298.15 K (Hartree): -403.07893
Free energy at 298.15 K (Hartree): -403.120807
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1888.3283207051
Atomization energy at 298.15 K (kcal/mol): -1900.9475266951
Atomization enthalpy at 298.15 K (kcal/mol): -1912.208803209
Atomization free energy at 298.15 K (kcal/mol): -1752.6087916581