Molecule SMILES: ON=C1CN2C3CC1C23
Rotational constants A, B, C (GHz): 4.03062, 1.31943, 1.17006
Dipole moment mu (Debye): 1.1279
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1055.1142
Zero-point vibrational energy (Hartree): 0.137645
Internal energy at 0 K (Hartree): -417.925757
Internal energy at 298.15 K (Hartree): -417.918728
Enthalpy at 298.15 K (Hartree): -417.917784
Free energy at 298.15 K (Hartree): -417.957115
Heat capacity at 298.15 K (cal/mol K): 28.378
Atomization energy at 0 K (kcal/mol): -1638.20009576
Atomization energy at 298.15 K (kcal/mol): -1648.898496701
Atomization enthalpy at 298.15 K (kcal/mol): -1658.381412709
Atomization free energy at 298.15 K (kcal/mol): -1521.377372739