Molecule SMILES: O=C1C2CC2C1N1CC1
Rotational constants A, B, C (GHz): 2.86899, 1.42335, 1.07158
Dipole moment mu (Debye): 2.9796
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1139.7142
Zero-point vibrational energy (Hartree): 0.147679
Internal energy at 0 K (Hartree): -401.89963
Internal energy at 298.15 K (Hartree): -401.891749
Enthalpy at 298.15 K (Hartree): -401.890805
Free energy at 298.15 K (Hartree): -401.932607
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1770.4093394611
Atomization energy at 298.15 K (kcal/mol): -1781.462282987
Atomization enthalpy at 298.15 K (kcal/mol): -1791.538195
Atomization free energy at 298.15 K (kcal/mol): -1648.2251795441