Molecule SMILES: O=C1CCCC2NC2C1
Rotational constants A, B, C (GHz): 2.43714, 1.57529, 1.08518
Dipole moment mu (Debye): 2.3722
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1138.3756
Zero-point vibrational energy (Hartree): 0.173711
Internal energy at 0 K (Hartree): -403.157288
Internal energy at 298.15 K (Hartree): -403.149401
Enthalpy at 298.15 K (Hartree): -403.148457
Free energy at 298.15 K (Hartree): -403.189746
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1931.7494334691
Atomization energy at 298.15 K (kcal/mol): -1944.575717429
Atomization enthalpy at 298.15 K (kcal/mol): -1955.837621452
Atomization free energy at 298.15 K (kcal/mol): -1795.8686346091