Molecule SMILES: O=C1CC2C3CC2N3C1
Rotational constants A, B, C (GHz): 4.13313, 1.40135, 1.202
Dipole moment mu (Debye): 2.7967
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1034.3414
Zero-point vibrational energy (Hartree): 0.14924
Internal energy at 0 K (Hartree): -401.903281
Internal energy at 298.15 K (Hartree): -401.896346
Enthalpy at 298.15 K (Hartree): -401.895402
Free energy at 298.15 K (Hartree): -401.935702
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1772.7003748201
Atomization energy at 298.15 K (kcal/mol): -1784.34694186
Atomization enthalpy at 298.15 K (kcal/mol): -1794.422853873
Atomization free energy at 298.15 K (kcal/mol): -1650.1673198991