Molecule SMILES: CC1CC2NC2C=C1C
Rotational constants A, B, C (GHz): 2.66621, 1.43056, 1.01861
Dipole moment mu (Debye): 1.5257
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1238.1813
Zero-point vibrational energy (Hartree): 0.1958
Internal energy at 0 K (Hartree): -367.208336
Internal energy at 298.15 K (Hartree): -367.199671
Enthalpy at 298.15 K (Hartree): -367.198727
Free energy at 298.15 K (Hartree): -367.241344
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -2100.11574575
Atomization energy at 298.15 K (kcal/mol): -2114.2315607051
Atomization enthalpy at 298.15 K (kcal/mol): -2126.679456738
Atomization free energy at 298.15 K (kcal/mol): -1951.4651387401