Molecule SMILES: O=C1NC2CC3CC12C3
Rotational constants A, B, C (GHz): 3.43225, 1.55368, 1.31547
Dipole moment mu (Debye): 3.5471
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 988.6704
Zero-point vibrational energy (Hartree): 0.151052
Internal energy at 0 K (Hartree): -401.921325
Internal energy at 298.15 K (Hartree): -401.91469
Enthalpy at 298.15 K (Hartree): -401.913746
Free energy at 298.15 K (Hartree): -401.95209
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1784.023147216
Atomization energy at 298.15 K (kcal/mol): -1795.8579669561
Atomization enthalpy at 298.15 K (kcal/mol): -1805.933878969
Atomization free energy at 298.15 K (kcal/mol): -1660.450937391